Crystal structure and its bearing towards an understanding of key biological functions of EpCAM.

EpCAM (epithelial cell adhesion molecule), a stem and carcinoma cell marker, is a cell surface protein involved in homotypic cell-cell adhesion via intercellular oligomerization and proliferative signalling via proteolytic cleavage. Despite its use as a diagnostic marker and being a drug target, structural details of this conserved vertebrate-exclusive protein remain unknown. Here we present the crystal structure of a heart-shaped dimer of the extracellular part of human EpCAM.

Structure, stability, and spectroscopic properties of H-bonded complexes of HOSO and CH3SO with H2O.

Quantum chemical calculations have been carried out to investigate the structure and stability of 1:1 and 1:2 HOSO-water and CH3SO-water complexes. All of the geometries have been optimized at the DFT and at the CCSD levels of theory using 6-311++G(2df,2pd) and aug-cc-pVDZ basis sets, respectively. The energetics of the hydrogen-bonded complexes are reported at G4 and CBS-QB3 levels of theory.

Sensitivity comparison of vapor trace detection of explosives based on chemo-mechanical sensing with optical detection and capacitive sensing with electronic detection.

The article offers a comparison of the sensitivities for vapour trace detection of Trinitrotoluene (TNT) explosives of two different sensor systems: a chemo-mechanical sensor based on chemically modified Atomic Force Microscope (AFM) cantilevers based on Micro Electro Mechanical System (MEMS) technology with optical detection (CMO), and a miniature system based on capacitive detection of chemically functionalized planar capacitors with interdigitated electrodes with a comb-like structure with electronic detection (CE). In both cases (either CMO or CE), the sensor surfaces are chemically functionalized with a layer of APhS (trimethoxyphenylsilane) molecules, which give the strongest sensor response for TNT. The construction and calibration of a vapour generator is also presented.

Effects of magnetic cobalt ferrite nanoparticles on biological and artificial lipid membranes.

Background: The purpose of this work is to provide experimental evidence on the interactions of suspended nanoparticles with artificial or biological membranes and to assess the possibility of suspended nanoparticles interacting with the lipid component of biological membranes.

Methods: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid vesicles and human red blood cells were incubated in suspensions of magnetic bare cobalt ferrite (CoFe2O4) or citric acid (CA)-adsorbed CoFe2O4 nanoparticles dispersed in phosphate-buffered saline and glucose solution. The stability of POPC giant unilamellar vesicles after incubation in the tested nanoparticle suspensions was assessed by phase-contrast light microscopy and analyzed with computer-aided imaging.

Formation of Nanocones on Highly Oriented Pyrolytic Graphite by Oxygen Plasma.

Improvement in hemocompatibility of highly oriented pyrolytic graphite (HOPG) by formation of nanostructured surface by oxygen plasma treatment is reported. We have showed that by appropriate fine tuning of plasma and discharge parameters we are able to create nanostructured surface which is densely covered with nanocones. The size of the nanocones strongly depended on treatment time.

Study of translational dynamics in molten polymer by variation of gradient pulse-width of PGSE.

Pulsed gradient spin echo is a method of measuring molecular translation. Changing Δ makes it sensitive to diffusion spectrum. Spin translation effects the buildup of phase structure during the application of gradient pulses as well.

High-resolution calorimetric study of Pb(Mg(1/3)Nb(2/3))O3 single crystal.

Motivated by the long-standing unresolved enigma of the relaxor ferroelectric ground state, we performed a high-resolution heat capacity and polarization study of the field-induced phase transition in the relaxor ferroelectric single crystal Pb(Mg(1/3)Nb(2/3))O3 (PMN) oriented along the [110] direction. We show that the discontinuous evolution of polarization as a function of the electric field or temperature is a consequence of a true first order transition from a glassy to ferroelectric state, which is accompanied by an excess heat capacity anomaly and released latent heat. We also find that in a zero field there is no ferroelectric phase transition in bulk PMN at any temperature, indicating that the nonergodic dipolar glass phase persists down to the lowest temperatures.

Atmospheric reaction of the HOSO radical with NO2: a theoretical study.

The gas-phase reaction between HOSO and NO(2) was examined using density functional theory. Geometry optimizations and frequency computations were performed at the B3LYP/6-311++G(2df,2pd) level of theory for all minimum species and transition states. The ground-state potential energy surface, including activation energies and enthalpies, were calculated using the ab initio CBS-QB3 composite method.

Preparation of lipid membrane surfaces for molecular interaction studies by surface plasmon resonance biosensors.

Surface plasmon resonance has become one of the most important techniques for studying bimolecular interactions. Most of the researchers are using it to study protein-protein interactions, but in recent years membrane model systems have also become available and this makes it possible to study protein-membrane interactions as well. In this review chapter we describe possible ways to prepare lipid membrane surfaces on various sensor chips and some of the experimental considerations one has to take into account when performing such experiments.

Theoretical study on the mechanism of the reaction of CF(3)S with NO(2).

The singlet potential energy surface for the CF3S + NO2 reaction has been theoretically investigated using the B3LYP/6-311+G(3df) level of theory. The geometries, vibrational frequencies, and zero-point energies of all stationary points involved in the title reaction have been examined. More accurate energies of stationary points were obtained using ab initio G3//B3LYP and CBS-QB3 composite methods.

Aplicability of TNT "super-Q detection" to multipulse sequences.

The use of high-Q probes to increase the sensitivity in NMR and NQR is a well-known technique, however very high Q values are associated with several limitations. This paper explores the (14)N NQR multipulse detection of trinitrotoluene (TNT) signal-to-noise ratio as a function of the pickup coil Q factor, with a particular emphasis on the "super-Q" regime, where probe bandwidth becomes narrower than the NQR linewidths. We have used a mixed experimental-theoretical approach to find the TNT Q-dependent signal-to-noise value which avoided the inconvenient construction of a probe at every Q.

Improving 14N nuclear quadrupole resonance detection of trinitrotoluene using off-resonance effects.

The off-resonance dependence of the amplitudes of the six dominant (14)N nuclear quadrupole resonance (NQR) lines in commercial polymorphic trinitrotoluene (TNT) sample were experimentally determined for a wide range of experimental parameters when irradiated with the spin-lock spin-echo (SLSE) pulse sequence. We find that the amplitudes off-resonance dependence follows a sinc-like function with an additional modulation due to the spacing between the RF pulses. This dependence can be very well modeled with expressions we have derived for a single site (14)N NQR in paranitrotoluene (PNT).

TNT detection with 14N NQR: multipulse sequences and matched filter.

Nuclear quadrupole resonance (NQR) has a distinct potential to verify the presence of nitrogen bearing substances based on the unequivocal signatures of their spectra. Therefore, this technique is especially suitable for remote detection of illicit substances and explosives. Unfortunately, the inherent signal-to-noise of the most abundant explosive trinitrotoluene (TNT) is very low.

Relaxation during spin-lock spin-echo pulse sequence in (14)N nuclear quadrupole resonance.

In this work, we investigate off-resonance effect on the (14)N nuclear quadrupole resonance magnetization decay during the spin-lock spin-echo pulse sequence (SLSE). The compound chosen for this study is paranitrotoluene with a single (14)N site, which represents a suitable simplified model for the explosive trinitrotoluene with six nonequivalent (14)N sites. We find that the quasi-steady state magnetization exhibits dips at particular frequency offsets and more interestingly that its decay rate T(2 eff) (-1) exhibits similar dips (slower decay) at the same frequency offsets.

Wide view supertwisted nematic liquid-crystal light shutter.

We present a novel concept of a wide viewing angle liquid-crystal display (LCD) light shutter, taking advantage of the highly symmetric 180 degrees -twisted liquid-crystal (LC) configuration and the light propagation starting with a single mode. In a specific case of the high voltage driven LCD light shutter, the resulting very high overall symmetry allows for the efficient angular compensation of the light attenuation in the optically closed state using just a simple, specifically tuned, negative-birefringent c-plate retarder. The latter can be adapted to compensate for the positive optical birefringence of the homeotropically aligned LC molecules as well as also for a great deal of the angular dependence of the crossed polarizers.

The influence of fatigue-induced increase in relative work rate on temperature regulation during exercise.

Heat-loss responses during steady-load exercise are affected by an increase in relative work rate induced by muscle ischaemia or hypoxaemia. The present study investigated whether progressive increases in perception of exertion and relative oxygen uptake %VO2peak which occur during prolonged steady-load exercise as a result of progressively increased peripheral fatigue, might also affect the regulation of heat loss responses and hence the exercise-induced increase in mean body temperature. Ten male subjects first performed a ramp-test to exhaustion on a cycle ergometer to evaluate their initial peak oxygen uptake (Control VO2peak).

Stability, thermal homolysis and intermediate phases of solid hydroazafullerene C59HN.

Density functional (DFT) calculations, high-temperature electron paramagnetic resonance (EPR) and transmission electron microscopy (TEM) results suggest that thermal homolysis of C59HN involves a remarkably stable intermediate C59N-C59HN* structure characterised by charge redistribution from a C59N* radical to a bonded C59HN.

The influence of acute and 23 days of intermittent hypoxic exposures on the exercise-induced forehead sweating response.

The effect of acute and 23 days of intermittent exposures to normobaric hypoxia on the forehead sweating response during steady-state exercise was investigated. Eight endurance athletes slept in a normobaric hypoxic room for a minimum of 8 h per day at a simulated altitude equivalent to 2,700 m for 23 days (sleep high-train low regimen). Peak oxygen uptake (VO2(peak)) and peak work rate (WR(peak)) were determined under normoxic (20.

Electronic spectrum and photodissociation of ClONO in comparison to BrONO.

A theoretical study of the low-lying singlet and triplet states of ClONO is presented. Calculations of excitation energies and oscillator strengths are reported using multireference configuration interaction, MRD-CI, methods with the cc-pVDZ + sp basis set. The calculations predict the dominant transition, 4(1)A' <-- 1(1)A', at 5.

Human temperature regulation during cycling with moderate leg ischaemia.

The effect of graded ischaemia in the legs on the regulation of body temperature during steady-state exercise was investigated in seven healthy males. It was hypothesised that graded ischaemia in the working muscles increases heat storage within the muscles, which in turn potentiates sweat secretion during exercise. Blood perfusion in the working muscles was reduced by applying a supra-atmospheric pressure (+6.

Quantum mechanical study of the potential energy surface of the ClO + NO2 reaction.

In the study of the reaction pathways of the ClO + NO2 reaction including reliable structures of the reactants, products, intermediates, and transition states as well as energies the MP2/6-311G(d), B3LYP/6-311G(d), and G2(MP2) methods have been employed. Chlorine nitrate, ClONO2, is formed by N-O association without an entrance barrier and is stabilized by 29.8 kcal mol(-1).

Influence of acidification of CCB (Cu/Cr/B) impregnated wood on fungal copper tolerance.

Copper tolerant fungi are known for more than 60 years but the complete mechanisms of copper tolerance by these fungi are still not fully understood. Copper tolerance has previously been linked to oxalic acid excretion by copper tolerant brown rot fungi. The oxalic acid then reacts with copper in the wood to form an insoluble and therefore less toxic copper oxalate.

Hole interactions with molecular vibrations on DNA.

We report on a study of the interactions between holes and molecular vibrations on dry DNA using photoinduced infrared absorption spectroscopy. Laser photoexcited holes are found to have a room-temperature lifetime in excess of tau > 1 ms, clearly indicating the presence of localization. However, from a quantitative model analysis of the frequency shifts of vibrational modes caused by the holes, we find the hole-vibrational coupling constant to be relatively small, lambda approximately 0.

Amyloid fibril formation by human stefin B in vitro: immunogold labelling and comparison to stefin A.

The mechanism by which proteins form amyloid fibrils is of high interest to the scientific community as its understanding could resolve questions relevant to conformational diseases. The structural and energetic basis of the process is still largely unknown. The main controversial issue is the co-existence of several protein conformations.

Breathing induced by abdominal muscle stimulation in individuals without spontaneous ventilation.

The purpose of the study was to determine if functional electrical stimulation of abdominal muscles (FESAM) could maintain pulmonary ventilation at acceptable levels in individuals with spinal cord injury (SCI) who are unable to breathe spontaneously. This is the first published investigation of this technique in this subject population. This case series study included three individuals with SCI; two were on mechanical ventilation (MV), and one used mechanical ventilation and also had an implanted phrenic nerve stimulator (PNS).